(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde

C18H16BrFN4OS — CID 126757055

IUPAC(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
SMILESCNC1CC2=C(C=O)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2C1
InChIInChI=1S/C18H16BrFN4OS/c1-21-11-7-15-13(9-25)16(12-3-2-10(20)6-14(12)19)23-17(24(15)8-11)18-22-4-5-26-18/h2-6,9,11,16,21H,7-8H2,1H3/t11?,16-/m0/s1
InChIKeyBACNNJMGKKGYSA-NBFOKTCDSA-N
MW435.32 g/mol
LogP3.29
Rot. Bonds4

About (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde

(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde (PubChem CID 126757055) has the molecular formula C18H16BrFN4OS and a molecular weight of 435.32 g/mol. Its IUPAC name is (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
PubChem CID126757055
Molecular FormulaC18H16BrFN4OS
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC Name(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde
SMILESCNC1CC2=C(C=O)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2C1
InChIInChI=1S/C18H16BrFN4OS/c1-21-11-7-15-13(9-25)16(12-3-2-10(20)6-14(12)19)23-17(24(15)8-11)18-22-4-5-26-18/h2-6,9,11,16,21H,7-8H2,1H3/t11?,16-/m0/s1
InChIKeyBACNNJMGKKGYSA-NBFOKTCDSA-N
XLogP3.29
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The IUPAC name of (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde (CID 126757055) is (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde.
What is the SMILES notation for (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The canonical SMILES for (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde is CNC1CC2=C(C=O)[C@H](c3ccc(F)cc3Br)N=C(c3nccs3)N2C1.
What is the InChIKey of (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
The InChIKey is BACNNJMGKKGYSA-NBFOKTCDSA-N. The full InChI is InChI=1S/C18H16BrFN4OS/c1-21-11-7-15-13(9-25)16(12-3-2-10(20)6-14(12)19)23-17(24(15)8-11)18-22-4-5-26-18/h2-6,9,11,16,21H,7-8H2,1H3/t11?,16-/m0/s1.
What are the key properties of (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde?
(3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde has a molecular weight of 435.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-bromo-4-fluorophenyl)-6-(methylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 126757055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).